# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.086000084877014*${_u_distance}
variable latticeconst_converted equal 4.086000084877014*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08600008487701
Lattice spacing in x,y,z = 4.0860001 4.0860001 4.0860001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.860001 40.860001 40.860001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (40.860001 40.860001 40.860001)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_AcklandTichyVitek_1987_Ag__MO_212700056563_005
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68217.392307166    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68217.392307166*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68217.392307166 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_212700056563_005#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -11718.243     -11718.243     -11869.776     -11869.776      293.15         293.15         68217.392      68217.392      2373.123       2373.123     
      1000  -11560.985     -11560.985     -11717.396     -11717.396      302.58818      302.58818      69815.162      69815.162     -108.32897     -108.32897    
Loop time of 5.2567 on 1 procs for 1000 steps with 4000 atoms

Performance: 16.436 ns/day, 1.460 hours/ns, 190.233 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1056     | 5.1056     | 5.1056     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02157    | 0.02157    | 0.02157    |   0.0 |  0.41
Output  | 9.4618e-05 | 9.4618e-05 | 9.4618e-05 |   0.0 |  0.00
Modify  | 0.11893    | 0.11893    | 0.11893    |   0.0 |  2.26
Other   |            | 0.01051    |            |       |  0.20

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -11560.985     -11560.985     -11717.396     -11717.396      302.58818      302.58818      69815.162      69815.162     -108.32897     -108.32897    
      2000  -11576.394     -11576.394     -11726.496     -11726.496      290.38186      290.38186      69735.984      69735.984     -28.137535     -28.137535    
Loop time of 5.59264 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.449 ns/day, 1.554 hours/ns, 178.806 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4402     | 5.4402     | 5.4402     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021882   | 0.021882   | 0.021882   |   0.0 |  0.39
Output  | 0.00017242 | 0.00017242 | 0.00017242 |   0.0 |  0.00
Modify  | 0.11983    | 0.11983    | 0.11983    |   0.0 |  2.14
Other   |            | 0.01055    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316136 ave      316136 max      316136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316136
Ave neighs/atom = 79.034
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -11576.394     -11576.394     -11726.496     -11726.496      290.38186      290.38186      69735.984      69735.984     -28.137535     -28.137535    
      3000  -11569.567     -11569.567     -11721.421     -11721.421      293.77137      293.77137      69796.87       69796.87      -289.50684     -289.50684    
Loop time of 5.61704 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.382 ns/day, 1.560 hours/ns, 178.030 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4639     | 5.4639     | 5.4639     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021968   | 0.021968   | 0.021968   |   0.0 |  0.39
Output  | 7.1174e-05 | 7.1174e-05 | 7.1174e-05 |   0.0 |  0.00
Modify  | 0.12033    | 0.12033    | 0.12033    |   0.0 |  2.14
Other   |            | 0.01074    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316060 ave      316060 max      316060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316060
Ave neighs/atom = 79.015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -11569.567     -11569.567     -11721.421     -11721.421      293.77137      293.77137      69796.87       69796.87      -289.50684     -289.50684    
      4000  -11574.25      -11574.25      -11722.787     -11722.787      287.35514      287.35514      69722.003      69722.003      786.13791      786.13791    
Loop time of 5.6266 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.356 ns/day, 1.563 hours/ns, 177.727 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4732     | 5.4732     | 5.4732     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022025   | 0.022025   | 0.022025   |   0.0 |  0.39
Output  | 4.1578e-05 | 4.1578e-05 | 4.1578e-05 |   0.0 |  0.00
Modify  | 0.12073    | 0.12073    | 0.12073    |   0.0 |  2.15
Other   |            | 0.01065    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316074 ave      316074 max      316074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316074
Ave neighs/atom = 79.0185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -11574.25      -11574.25      -11722.787     -11722.787      287.35514      287.35514      69722.003      69722.003      786.13791      786.13791    
      5000  -11573.744     -11573.744     -11722.817     -11722.817      288.3922       288.3922       69753.697      69753.697      91.598919      91.598919    
Loop time of 5.64021 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.319 ns/day, 1.567 hours/ns, 177.298 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4864     | 5.4864     | 5.4864     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022077   | 0.022077   | 0.022077   |   0.0 |  0.39
Output  | 3.192e-05  | 3.192e-05  | 3.192e-05  |   0.0 |  0.00
Modify  | 0.12105    | 0.12105    | 0.12105    |   0.0 |  2.15
Other   |            | 0.01065    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316182 ave      316182 max      316182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316182
Ave neighs/atom = 79.0455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.767355456249, Press = 187.88710472628
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -11573.744     -11573.744     -11722.817     -11722.817      288.3922       288.3922       69753.697      69753.697      91.598919      91.598919    
      6000  -11570.235     -11570.235     -11722.206     -11722.206      293.99975      293.99975      69702.99       69702.99       1204.5944      1204.5944    
Loop time of 5.63517 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.332 ns/day, 1.565 hours/ns, 177.457 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4783     | 5.4783     | 5.4783     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022069   | 0.022069   | 0.022069   |   0.0 |  0.39
Output  | 3.763e-05  | 3.763e-05  | 3.763e-05  |   0.0 |  0.00
Modify  | 0.12416    | 0.12416    | 0.12416    |   0.0 |  2.20
Other   |            | 0.01061    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316138 ave      316138 max      316138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316138
Ave neighs/atom = 79.0345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.640900888425, Press = 2.00070445382404
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -11570.235     -11570.235     -11722.206     -11722.206      293.99975      293.99975      69702.99       69702.99       1204.5944      1204.5944    
      7000  -11573.039     -11573.039     -11722.919     -11722.919      289.95213      289.95213      69701.042      69701.042      1029.3578      1029.3578    
Loop time of 5.59411 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.445 ns/day, 1.554 hours/ns, 178.760 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4397     | 5.4397     | 5.4397     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021816   | 0.021816   | 0.021816   |   0.0 |  0.39
Output  | 7.0202e-05 | 7.0202e-05 | 7.0202e-05 |   0.0 |  0.00
Modify  | 0.12207    | 0.12207    | 0.12207    |   0.0 |  2.18
Other   |            | 0.01044    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316172 ave      316172 max      316172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316172
Ave neighs/atom = 79.043
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.086930533866, Press = -3.66233790968883
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -11573.039     -11573.039     -11722.919     -11722.919      289.95213      289.95213      69701.042      69701.042      1029.3578      1029.3578    
      8000  -11568.89      -11568.89      -11722.323     -11722.323      296.82527      296.82527      69753.865      69753.865      259.61656      259.61656    
Loop time of 5.59712 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.437 ns/day, 1.555 hours/ns, 178.663 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4432     | 5.4432     | 5.4432     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021864   | 0.021864   | 0.021864   |   0.0 |  0.39
Output  | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 |   0.0 |  0.00
Modify  | 0.12159    | 0.12159    | 0.12159    |   0.0 |  2.17
Other   |            | 0.0104     |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316334 ave      316334 max      316334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316334
Ave neighs/atom = 79.0835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.023972452619, Press = 13.1124694109458
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -11568.89      -11568.89      -11722.323     -11722.323      296.82527      296.82527      69753.865      69753.865      259.61656      259.61656    
      9000  -11575.307     -11575.307     -11724.928     -11724.928      289.45189      289.45189      69768.561      69768.561     -416.09178     -416.09178    
Loop time of 5.58901 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.459 ns/day, 1.553 hours/ns, 178.923 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4354     | 5.4354     | 5.4354     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021712   | 0.021712   | 0.021712   |   0.0 |  0.39
Output  | 3.5998e-05 | 3.5998e-05 | 3.5998e-05 |   0.0 |  0.00
Modify  | 0.12148    | 0.12148    | 0.12148    |   0.0 |  2.17
Other   |            | 0.01037    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316160 ave      316160 max      316160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316160
Ave neighs/atom = 79.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.676049650595, Press = -4.13039226620811
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -11575.307     -11575.307     -11724.928     -11724.928      289.45189      289.45189      69768.561      69768.561     -416.09178     -416.09178    
     10000  -11571.306     -11571.306     -11723.373     -11723.373      294.18365      294.18365      69764.807      69764.807     -98.169277     -98.169277    
Loop time of 5.58602 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.467 ns/day, 1.552 hours/ns, 179.018 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4324     | 5.4324     | 5.4324     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021711   | 0.021711   | 0.021711   |   0.0 |  0.39
Output  | 3.1279e-05 | 3.1279e-05 | 3.1279e-05 |   0.0 |  0.00
Modify  | 0.12145    | 0.12145    | 0.12145    |   0.0 |  2.17
Other   |            | 0.0104     |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315940 ave      315940 max      315940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315940
Ave neighs/atom = 78.985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.736909515313, Press = -1.44070295846553
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -11571.306     -11571.306     -11723.373     -11723.373      294.18365      294.18365      69764.807      69764.807     -98.169277     -98.169277    
     11000  -11577.389     -11577.389     -11727.724     -11727.724      290.83369      290.83369      69599.904      69599.904      2277.9403      2277.9403    
Loop time of 5.6001 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.428 ns/day, 1.556 hours/ns, 178.568 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4459     | 5.4459     | 5.4459     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021796   | 0.021796   | 0.021796   |   0.0 |  0.39
Output  | 2.8653e-05 | 2.8653e-05 | 2.8653e-05 |   0.0 |  0.00
Modify  | 0.12195    | 0.12195    | 0.12195    |   0.0 |  2.18
Other   |            | 0.0104     |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316142 ave      316142 max      316142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316142
Ave neighs/atom = 79.0355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.665165703183, Press = -1.53965126544735
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -11577.389     -11577.389     -11727.724     -11727.724      290.83369      290.83369      69599.904      69599.904      2277.9403      2277.9403    
     12000  -11570.312     -11570.312     -11722.84      -11722.84       295.07514      295.07514      69791.802      69791.802     -519.03112     -519.03112    
Loop time of 5.60732 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.408 ns/day, 1.558 hours/ns, 178.338 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4529     | 5.4529     | 5.4529     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021772   | 0.021772   | 0.021772   |   0.0 |  0.39
Output  | 3.1249e-05 | 3.1249e-05 | 3.1249e-05 |   0.0 |  0.00
Modify  | 0.12214    | 0.12214    | 0.12214    |   0.0 |  2.18
Other   |            | 0.01045    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316350 ave      316350 max      316350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316350
Ave neighs/atom = 79.0875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.588847460667, Press = 2.60661237983122
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -11570.312     -11570.312     -11722.84      -11722.84       295.07514      295.07514      69791.802      69791.802     -519.03112     -519.03112    
     13000  -11575.114     -11575.114     -11727.413     -11727.413      294.63136      294.63136      69705.483      69705.483      309.87674      309.87674    
Loop time of 5.60647 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.411 ns/day, 1.557 hours/ns, 178.365 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4518     | 5.4518     | 5.4518     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02183    | 0.02183    | 0.02183    |   0.0 |  0.39
Output  | 3.698e-05  | 3.698e-05  | 3.698e-05  |   0.0 |  0.00
Modify  | 0.12231    | 0.12231    | 0.12231    |   0.0 |  2.18
Other   |            | 0.01046    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316114 ave      316114 max      316114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316114
Ave neighs/atom = 79.0285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.624940159289, Press = -3.68349481187126
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -11575.114     -11575.114     -11727.413     -11727.413      294.63136      294.63136      69705.483      69705.483      309.87674      309.87674    
     14000  -11565.96      -11565.96      -11721.102     -11721.102      300.13276      300.13276      69805.378      69805.378     -447.77259     -447.77259    
Loop time of 5.6051 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.415 ns/day, 1.557 hours/ns, 178.409 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4506     | 5.4506     | 5.4506     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021777   | 0.021777   | 0.021777   |   0.0 |  0.39
Output  | 3.0097e-05 | 3.0097e-05 | 3.0097e-05 |   0.0 |  0.00
Modify  | 0.12223    | 0.12223    | 0.12223    |   0.0 |  2.18
Other   |            | 0.01045    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316240 ave      316240 max      316240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316240
Ave neighs/atom = 79.06
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.861278991588, Press = -0.144007158859563
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -11565.96      -11565.96      -11721.102     -11721.102      300.13276      300.13276      69805.378      69805.378     -447.77259     -447.77259    
     15000  -11570.232     -11570.232     -11722.501     -11722.501      294.5733       294.5733       69902.771      69902.771     -2439.4176     -2439.4176    
Loop time of 5.61746 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.381 ns/day, 1.560 hours/ns, 178.016 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4633     | 5.4633     | 5.4633     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021795   | 0.021795   | 0.021795   |   0.0 |  0.39
Output  | 2.9315e-05 | 2.9315e-05 | 2.9315e-05 |   0.0 |  0.00
Modify  | 0.1219     | 0.1219     | 0.1219     |   0.0 |  2.17
Other   |            | 0.01042    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316130 ave      316130 max      316130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316130
Ave neighs/atom = 79.0325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.81703913719, Press = 1.37060448910457
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -11570.232     -11570.232     -11722.501     -11722.501      294.5733       294.5733       69902.771      69902.771     -2439.4176     -2439.4176    
     16000  -11573.789     -11573.789     -11723.605     -11723.605      289.82879      289.82879      69795.422      69795.422     -728.7066      -728.7066     
Loop time of 5.61478 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.388 ns/day, 1.560 hours/ns, 178.101 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4602     | 5.4602     | 5.4602     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021833   | 0.021833   | 0.021833   |   0.0 |  0.39
Output  | 3.0708e-05 | 3.0708e-05 | 3.0708e-05 |   0.0 |  0.00
Modify  | 0.12223    | 0.12223    | 0.12223    |   0.0 |  2.18
Other   |            | 0.01045    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315930 ave      315930 max      315930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315930
Ave neighs/atom = 78.9825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.779823872532, Press = -0.696284089876745
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -11573.789     -11573.789     -11723.605     -11723.605      289.82879      289.82879      69795.422      69795.422     -728.7066      -728.7066     
     17000  -11572.46      -11572.46      -11721.543     -11721.543      288.41133      288.41133      69784.712      69784.712     -235.78588     -235.78588    
Loop time of 5.61319 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.392 ns/day, 1.559 hours/ns, 178.152 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4578     | 5.4578     | 5.4578     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021871   | 0.021871   | 0.021871   |   0.0 |  0.39
Output  | 3.6008e-05 | 3.6008e-05 | 3.6008e-05 |   0.0 |  0.00
Modify  | 0.12301    | 0.12301    | 0.12301    |   0.0 |  2.19
Other   |            | 0.01044    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315948 ave      315948 max      315948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315948
Ave neighs/atom = 78.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.762645053197, Press = 2.54214649734026
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -11572.46      -11572.46      -11721.543     -11721.543      288.41133      288.41133      69784.712      69784.712     -235.78588     -235.78588    
     18000  -11573.728     -11573.728     -11725.35      -11725.35       293.32335      293.32335      69734.46       69734.46       95.537586      95.537586    
Loop time of 5.64437 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.307 ns/day, 1.568 hours/ns, 177.168 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4884     | 5.4884     | 5.4884     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022048   | 0.022048   | 0.022048   |   0.0 |  0.39
Output  | 2.9565e-05 | 2.9565e-05 | 2.9565e-05 |   0.0 |  0.00
Modify  | 0.12332    | 0.12332    | 0.12332    |   0.0 |  2.18
Other   |            | 0.01057    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316130 ave      316130 max      316130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316130
Ave neighs/atom = 79.0325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.848550345123, Press = -0.892318225479875
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -11573.728     -11573.728     -11725.35      -11725.35       293.32335      293.32335      69734.46       69734.46       95.537586      95.537586    
     19000  -11569.045     -11569.045     -11720.435     -11720.435      292.87422      292.87422      69764.74       69764.74       239.602        239.602      
Loop time of 5.62069 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.372 ns/day, 1.561 hours/ns, 177.914 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4657     | 5.4657     | 5.4657     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021865   | 0.021865   | 0.021865   |   0.0 |  0.39
Output  | 2.9035e-05 | 2.9035e-05 | 2.9035e-05 |   0.0 |  0.00
Modify  | 0.1225     | 0.1225     | 0.1225     |   0.0 |  2.18
Other   |            | 0.01063    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316084 ave      316084 max      316084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316084
Ave neighs/atom = 79.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.892819327036, Press = -1.40988021024434
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -11569.045     -11569.045     -11720.435     -11720.435      292.87422      292.87422      69764.74       69764.74       239.602        239.602      
     20000  -11574.545     -11574.545     -11725.675     -11725.675      292.37056      292.37056      69749.085      69749.085     -271.93814     -271.93814    
Loop time of 5.63549 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.331 ns/day, 1.565 hours/ns, 177.447 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4794     | 5.4794     | 5.4794     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021962   | 0.021962   | 0.021962   |   0.0 |  0.39
Output  | 4.4383e-05 | 4.4383e-05 | 4.4383e-05 |   0.0 |  0.00
Modify  | 0.12352    | 0.12352    | 0.12352    |   0.0 |  2.19
Other   |            | 0.01054    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316250 ave      316250 max      316250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316250
Ave neighs/atom = 79.0625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.878534563484, Press = -0.314278780594238
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -11574.545     -11574.545     -11725.675     -11725.675      292.37056      292.37056      69749.085      69749.085     -271.93814     -271.93814    
     21000  -11570.448     -11570.448     -11725.743     -11725.743      300.42867      300.42867      69697.265      69697.265      787.14053      787.14053    
Loop time of 5.68646 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.194 ns/day, 1.580 hours/ns, 175.856 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5286     | 5.5286     | 5.5286     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02222    | 0.02222    | 0.02222    |   0.0 |  0.39
Output  | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 |   0.0 |  0.00
Modify  | 0.12496    | 0.12496    | 0.12496    |   0.0 |  2.20
Other   |            | 0.01063    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316000 ave      316000 max      316000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316000
Ave neighs/atom = 79
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.857628162774, Press = -1.5919202291718
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -11570.448     -11570.448     -11725.743     -11725.743      300.42867      300.42867      69697.265      69697.265      787.14053      787.14053    
     22000  -11574.149     -11574.149     -11725.54      -11725.54       292.87554      292.87554      69744.724      69744.724     -78.447362     -78.447362    
Loop time of 5.66353 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.256 ns/day, 1.573 hours/ns, 176.568 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5056     | 5.5056     | 5.5056     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022152   | 0.022152   | 0.022152   |   0.0 |  0.39
Output  | 2.9876e-05 | 2.9876e-05 | 2.9876e-05 |   0.0 |  0.00
Modify  | 0.12504    | 0.12504    | 0.12504    |   0.0 |  2.21
Other   |            | 0.01068    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316160 ave      316160 max      316160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316160
Ave neighs/atom = 79.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.914731200609, Press = 0.894241773260624
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -11574.149     -11574.149     -11725.54      -11725.54       292.87554      292.87554      69744.724      69744.724     -78.447362     -78.447362    
     23000  -11569.136     -11569.136     -11722.133     -11722.133      295.98361      295.98361      69765.542      69765.542      45.66491       45.66491     
Loop time of 5.65469 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.279 ns/day, 1.571 hours/ns, 176.844 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4988     | 5.4988     | 5.4988     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022149   | 0.022149   | 0.022149   |   0.0 |  0.39
Output  | 2.9104e-05 | 2.9104e-05 | 2.9104e-05 |   0.0 |  0.00
Modify  | 0.12323    | 0.12323    | 0.12323    |   0.0 |  2.18
Other   |            | 0.01052    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316012 ave      316012 max      316012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316012
Ave neighs/atom = 79.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.979806585018, Press = 2.30633105965712
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -11569.136     -11569.136     -11722.133     -11722.133      295.98361      295.98361      69765.542      69765.542      45.66491       45.66491     
     24000  -11574.257     -11574.257     -11723.322     -11723.322      288.37598      288.37598      69685.134      69685.134      1288.8456      1288.8456    
Loop time of 5.65609 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.276 ns/day, 1.571 hours/ns, 176.801 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5001     | 5.5001     | 5.5001     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021875   | 0.021875   | 0.021875   |   0.0 |  0.39
Output  | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 |   0.0 |  0.00
Modify  | 0.12345    | 0.12345    | 0.12345    |   0.0 |  2.18
Other   |            | 0.01061    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316122 ave      316122 max      316122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316122
Ave neighs/atom = 79.0305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.987713252256, Press = 1.00387342112129
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -11574.257     -11574.257     -11723.322     -11723.322      288.37598      288.37598      69685.134      69685.134      1288.8456      1288.8456    
     25000  -11576.828     -11576.828     -11725.085     -11725.085      286.81224      286.81224      69763.267      69763.267     -420.13915     -420.13915    
Loop time of 5.62233 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.367 ns/day, 1.562 hours/ns, 177.862 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.468      | 5.468      | 5.468      |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02166    | 0.02166    | 0.02166    |   0.0 |  0.39
Output  | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 |   0.0 |  0.00
Modify  | 0.1221     | 0.1221     | 0.1221     |   0.0 |  2.17
Other   |            | 0.01055    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316204 ave      316204 max      316204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316204
Ave neighs/atom = 79.051
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.999081206989, Press = 1.28279787259619
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -11576.828     -11576.828     -11725.085     -11725.085      286.81224      286.81224      69763.267      69763.267     -420.13915     -420.13915    
     26000  -11569.767     -11569.767     -11722.779     -11722.779      296.01199      296.01199      69731.94       69731.94       489.46241      489.46241    
Loop time of 5.6197 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.374 ns/day, 1.561 hours/ns, 177.945 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4646     | 5.4646     | 5.4646     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021856   | 0.021856   | 0.021856   |   0.0 |  0.39
Output  | 2.9886e-05 | 2.9886e-05 | 2.9886e-05 |   0.0 |  0.00
Modify  | 0.12268    | 0.12268    | 0.12268    |   0.0 |  2.18
Other   |            | 0.01054    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316022 ave      316022 max      316022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316022
Ave neighs/atom = 79.0055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.96013887003, Press = 0.43125361714755
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -11569.767     -11569.767     -11722.779     -11722.779      296.01199      296.01199      69731.94       69731.94       489.46241      489.46241    
     27000  -11574.382     -11574.382     -11724.632     -11724.632      290.66834      290.66834      69743.414      69743.414      31.236363      31.236363    
Loop time of 5.6554 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.277 ns/day, 1.571 hours/ns, 176.822 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5        | 5.5        | 5.5        |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021825   | 0.021825   | 0.021825   |   0.0 |  0.39
Output  | 3.0758e-05 | 3.0758e-05 | 3.0758e-05 |   0.0 |  0.00
Modify  | 0.12294    | 0.12294    | 0.12294    |   0.0 |  2.17
Other   |            | 0.01058    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316238 ave      316238 max      316238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316238
Ave neighs/atom = 79.0595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.929530001591, Press = -0.685220815512157
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -11574.382     -11574.382     -11724.632     -11724.632      290.66834      290.66834      69743.414      69743.414      31.236363      31.236363    
     28000  -11569.803     -11569.803     -11723.411     -11723.411      297.1641       297.1641       69697.38       69697.38       1031.5808      1031.5808    
Loop time of 5.65162 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.288 ns/day, 1.570 hours/ns, 176.940 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.496      | 5.496      | 5.496      |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021777   | 0.021777   | 0.021777   |   0.0 |  0.39
Output  | 3.1269e-05 | 3.1269e-05 | 3.1269e-05 |   0.0 |  0.00
Modify  | 0.12318    | 0.12318    | 0.12318    |   0.0 |  2.18
Other   |            | 0.01059    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316118 ave      316118 max      316118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316118
Ave neighs/atom = 79.0295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.891970526246, Press = 1.17510101847662
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -11569.803     -11569.803     -11723.411     -11723.411      297.1641       297.1641       69697.38       69697.38       1031.5808      1031.5808    
     29000  -11574.53      -11574.53      -11725.302     -11725.302      291.67945      291.67945      69782.871      69782.871     -804.9211      -804.9211     
Loop time of 5.63875 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.323 ns/day, 1.566 hours/ns, 177.344 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4832     | 5.4832     | 5.4832     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021865   | 0.021865   | 0.021865   |   0.0 |  0.39
Output  | 3.3724e-05 | 3.3724e-05 | 3.3724e-05 |   0.0 |  0.00
Modify  | 0.12299    | 0.12299    | 0.12299    |   0.0 |  2.18
Other   |            | 0.01065    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316132 ave      316132 max      316132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316132
Ave neighs/atom = 79.033
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.893466539955, Press = 0.617087482877233
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -11574.53      -11574.53      -11725.302     -11725.302      291.67945      291.67945      69782.871      69782.871     -804.9211      -804.9211     
     30000  -11571.636     -11571.636     -11723.879     -11723.879      294.5243       294.5243       69804.456      69804.456     -918.05829     -918.05829    
Loop time of 5.65734 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.272 ns/day, 1.571 hours/ns, 176.761 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5018     | 5.5018     | 5.5018     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021792   | 0.021792   | 0.021792   |   0.0 |  0.39
Output  | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 |   0.0 |  0.00
Modify  | 0.12311    | 0.12311    | 0.12311    |   0.0 |  2.18
Other   |            | 0.01063    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315982 ave      315982 max      315982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315982
Ave neighs/atom = 78.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.842981228095, Press = -1.4121930812086
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -11571.636     -11571.636     -11723.879     -11723.879      294.5243       294.5243       69804.456      69804.456     -918.05829     -918.05829    
     31000  -11573.441     -11573.441     -11725.408     -11725.408      293.98927      293.98927      69698.523      69698.523      743.13851      743.13851    
Loop time of 5.65911 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.267 ns/day, 1.572 hours/ns, 176.706 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5032     | 5.5032     | 5.5032     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021835   | 0.021835   | 0.021835   |   0.0 |  0.39
Output  | 4.0305e-05 | 4.0305e-05 | 4.0305e-05 |   0.0 |  0.00
Modify  | 0.12337    | 0.12337    | 0.12337    |   0.0 |  2.18
Other   |            | 0.01062    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315910 ave      315910 max      315910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315910
Ave neighs/atom = 78.9775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.869378273251, Press = -0.201201577996669
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -11573.441     -11573.441     -11725.408     -11725.408      293.98927      293.98927      69698.523      69698.523      743.13851      743.13851    
     32000  -11575.73      -11575.73      -11725.897     -11725.897      290.50834      290.50834      69734.204      69734.204     -45.583303     -45.583303    
Loop time of 5.66209 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.259 ns/day, 1.573 hours/ns, 176.613 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5056     | 5.5056     | 5.5056     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021909   | 0.021909   | 0.021909   |   0.0 |  0.39
Output  | 3.1549e-05 | 3.1549e-05 | 3.1549e-05 |   0.0 |  0.00
Modify  | 0.12387    | 0.12387    | 0.12387    |   0.0 |  2.19
Other   |            | 0.01066    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316114 ave      316114 max      316114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316114
Ave neighs/atom = 79.0285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.890541130817, Press = 0.107377207198454
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -11575.73      -11575.73      -11725.897     -11725.897      290.50834      290.50834      69734.204      69734.204     -45.583303     -45.583303    
     33000  -11571.7       -11571.7       -11723.828     -11723.828      294.30153      294.30153      69708.307      69708.307      843.70244      843.70244    
Loop time of 5.64666 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.301 ns/day, 1.569 hours/ns, 177.096 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4911     | 5.4911     | 5.4911     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021887   | 0.021887   | 0.021887   |   0.0 |  0.39
Output  | 2.9876e-05 | 2.9876e-05 | 2.9876e-05 |   0.0 |  0.00
Modify  | 0.12303    | 0.12303    | 0.12303    |   0.0 |  2.18
Other   |            | 0.01059    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316004 ave      316004 max      316004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316004
Ave neighs/atom = 79.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.854133387413, Press = -0.476011246947207
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -11571.7       -11571.7       -11723.828     -11723.828      294.30153      294.30153      69708.307      69708.307      843.70244      843.70244    
     34000  -11570.915     -11570.915     -11723.322     -11723.322      294.842        294.842        69753.956      69753.956      18.600052      18.600052    
Loop time of 5.66225 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.259 ns/day, 1.573 hours/ns, 176.608 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5067     | 5.5067     | 5.5067     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022018   | 0.022018   | 0.022018   |   0.0 |  0.39
Output  | 2.9305e-05 | 2.9305e-05 | 2.9305e-05 |   0.0 |  0.00
Modify  | 0.12291    | 0.12291    | 0.12291    |   0.0 |  2.17
Other   |            | 0.01062    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316248 ave      316248 max      316248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316248
Ave neighs/atom = 79.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.828646914758, Press = -0.266848709361158
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -11570.915     -11570.915     -11723.322     -11723.322      294.842        294.842        69753.956      69753.956      18.600052      18.600052    
     35000  -11575.34      -11575.34      -11724.953     -11724.953      289.43728      289.43728      69730.486      69730.486      175.70898      175.70898    
Loop time of 5.65494 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.279 ns/day, 1.571 hours/ns, 176.837 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4987     | 5.4987     | 5.4987     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021956   | 0.021956   | 0.021956   |   0.0 |  0.39
Output  | 3.1139e-05 | 3.1139e-05 | 3.1139e-05 |   0.0 |  0.00
Modify  | 0.12358    | 0.12358    | 0.12358    |   0.0 |  2.19
Other   |            | 0.01066    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316064 ave      316064 max      316064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316064
Ave neighs/atom = 79.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.839382251804, Press = -0.0704992616378937
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -11575.34      -11575.34      -11724.953     -11724.953      289.43728      289.43728      69730.486      69730.486      175.70898      175.70898    
     36000  -11569.132     -11569.132     -11722.7       -11722.7        297.0886       297.0886       69773.548      69773.548     -158.84404     -158.84404    
Loop time of 5.64271 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.312 ns/day, 1.567 hours/ns, 177.220 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4869     | 5.4869     | 5.4869     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021895   | 0.021895   | 0.021895   |   0.0 |  0.39
Output  | 3.2081e-05 | 3.2081e-05 | 3.2081e-05 |   0.0 |  0.00
Modify  | 0.12318    | 0.12318    | 0.12318    |   0.0 |  2.18
Other   |            | 0.01067    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316196 ave      316196 max      316196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316196
Ave neighs/atom = 79.049
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.893940832502, Press = 0.280947811146915
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -11569.132     -11569.132     -11722.7       -11722.7        297.0886       297.0886       69773.548      69773.548     -158.84404     -158.84404    
     37000  -11573.787     -11573.787     -11725.63      -11725.63       293.75039      293.75039      69813.943      69813.943     -1400.5107     -1400.5107    
Loop time of 5.66838 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.242 ns/day, 1.575 hours/ns, 176.417 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5125     | 5.5125     | 5.5125     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021883   | 0.021883   | 0.021883   |   0.0 |  0.39
Output  | 2.9345e-05 | 2.9345e-05 | 2.9345e-05 |   0.0 |  0.00
Modify  | 0.12332    | 0.12332    | 0.12332    |   0.0 |  2.18
Other   |            | 0.01068    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316104 ave      316104 max      316104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316104
Ave neighs/atom = 79.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.933665383237, Press = -0.367177871092047
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -11573.787     -11573.787     -11725.63      -11725.63       293.75039      293.75039      69813.943      69813.943     -1400.5107     -1400.5107    
     38000  -11566.331     -11566.331     -11722.25      -11722.25       301.63673      301.63673      69739.611      69739.611      581.27505      581.27505    
Loop time of 5.67115 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.235 ns/day, 1.575 hours/ns, 176.331 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5151     | 5.5151     | 5.5151     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021928   | 0.021928   | 0.021928   |   0.0 |  0.39
Output  | 3.0097e-05 | 3.0097e-05 | 3.0097e-05 |   0.0 |  0.00
Modify  | 0.12346    | 0.12346    | 0.12346    |   0.0 |  2.18
Other   |            | 0.01068    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315888 ave      315888 max      315888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315888
Ave neighs/atom = 78.972
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.956442529047, Press = -0.632391787651381
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -11566.331     -11566.331     -11722.25      -11722.25       301.63673      301.63673      69739.611      69739.611      581.27505      581.27505    
     39000  -11574.129     -11574.129     -11724.32      -11724.32       290.55442      290.55442      69666.702      69666.702      1407.4403      1407.4403    
Loop time of 5.67029 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.237 ns/day, 1.575 hours/ns, 176.358 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5145     | 5.5145     | 5.5145     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021819   | 0.021819   | 0.021819   |   0.0 |  0.38
Output  | 3.1379e-05 | 3.1379e-05 | 3.1379e-05 |   0.0 |  0.00
Modify  | 0.12332    | 0.12332    | 0.12332    |   0.0 |  2.17
Other   |            | 0.01063    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316194 ave      316194 max      316194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316194
Ave neighs/atom = 79.0485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.029593701421, Press = 0.333205925851979
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -11574.129     -11574.129     -11724.32      -11724.32       290.55442      290.55442      69666.702      69666.702      1407.4403      1407.4403    
     40000  -11569.123     -11569.123     -11724.648     -11724.648      300.87258      300.87258      69755.446      69755.446     -203.6947      -203.6947     
Loop time of 5.66561 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.250 ns/day, 1.574 hours/ns, 176.504 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5096     | 5.5096     | 5.5096     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02194    | 0.02194    | 0.02194    |   0.0 |  0.39
Output  | 2.9215e-05 | 2.9215e-05 | 2.9215e-05 |   0.0 |  0.00
Modify  | 0.12346    | 0.12346    | 0.12346    |   0.0 |  2.18
Other   |            | 0.01061    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316318 ave      316318 max      316318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316318
Ave neighs/atom = 79.0795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.059955644229, Press = 0.5772751053793
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -11569.123     -11569.123     -11724.648     -11724.648      300.87258      300.87258      69755.446      69755.446     -203.6947      -203.6947     
     41000  -11578.562     -11578.562     -11728.022     -11728.022      289.14071      289.14071      69678.319      69678.319      641.8811       641.8811     
Loop time of 5.6672 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.246 ns/day, 1.574 hours/ns, 176.454 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5107     | 5.5107     | 5.5107     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021969   | 0.021969   | 0.021969   |   0.0 |  0.39
Output  | 3.6007e-05 | 3.6007e-05 | 3.6007e-05 |   0.0 |  0.00
Modify  | 0.12384    | 0.12384    | 0.12384    |   0.0 |  2.19
Other   |            | 0.01064    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315980 ave      315980 max      315980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315980
Ave neighs/atom = 78.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.045508014135, Press = -0.244009779554025
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -11578.562     -11578.562     -11728.022     -11728.022      289.14071      289.14071      69678.319      69678.319      641.8811       641.8811     
     42000  -11570.765     -11570.765     -11723.833     -11723.833      296.12057      296.12057      69764.751      69764.751     -253.16288     -253.16288    
Loop time of 5.63983 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.320 ns/day, 1.567 hours/ns, 177.310 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4845     | 5.4845     | 5.4845     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021542   | 0.021542   | 0.021542   |   0.0 |  0.38
Output  | 3.0768e-05 | 3.0768e-05 | 3.0768e-05 |   0.0 |  0.00
Modify  | 0.12332    | 0.12332    | 0.12332    |   0.0 |  2.19
Other   |            | 0.01045    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316196 ave      316196 max      316196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316196
Ave neighs/atom = 79.049
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.994558754087, Press = 0.475527018785781
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -11570.765     -11570.765     -11723.833     -11723.833      296.12057      296.12057      69764.751      69764.751     -253.16288     -253.16288    
     43000  -11576.801     -11576.801     -11724.118     -11724.118      284.99519      284.99519      69756.951      69756.951     -217.48552     -217.48552    
Loop time of 5.64383 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.309 ns/day, 1.568 hours/ns, 177.185 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.488      | 5.488      | 5.488      |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021733   | 0.021733   | 0.021733   |   0.0 |  0.39
Output  | 3.0307e-05 | 3.0307e-05 | 3.0307e-05 |   0.0 |  0.00
Modify  | 0.12361    | 0.12361    | 0.12361    |   0.0 |  2.19
Other   |            | 0.01046    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316032 ave      316032 max      316032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316032
Ave neighs/atom = 79.008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.980715676945, Press = -1.00766181666962
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -11576.801     -11576.801     -11724.118     -11724.118      284.99519      284.99519      69756.951      69756.951     -217.48552     -217.48552    
     44000  -11566.428     -11566.428     -11718.49      -11718.49       294.17487      294.17487      69754.472      69754.472      765.26115      765.26115    
Loop time of 5.63257 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.339 ns/day, 1.565 hours/ns, 177.539 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4772     | 5.4772     | 5.4772     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021587   | 0.021587   | 0.021587   |   0.0 |  0.38
Output  | 3.0417e-05 | 3.0417e-05 | 3.0417e-05 |   0.0 |  0.00
Modify  | 0.12333    | 0.12333    | 0.12333    |   0.0 |  2.19
Other   |            | 0.01043    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316046 ave      316046 max      316046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316046
Ave neighs/atom = 79.0115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.01972721222, Press = -0.660933474477931
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -11566.428     -11566.428     -11718.49      -11718.49       294.17487      294.17487      69754.472      69754.472      765.26115      765.26115    
     45000  -11573.248     -11573.248     -11723.538     -11723.538      290.74472      290.74472      69800.69       69800.69      -829.78948     -829.78948    
Loop time of 5.64512 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.305 ns/day, 1.568 hours/ns, 177.144 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4901     | 5.4901     | 5.4901     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021421   | 0.021421   | 0.021421   |   0.0 |  0.38
Output  | 2.9064e-05 | 2.9064e-05 | 2.9064e-05 |   0.0 |  0.00
Modify  | 0.12311    | 0.12311    | 0.12311    |   0.0 |  2.18
Other   |            | 0.01044    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316176 ave      316176 max      316176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316176
Ave neighs/atom = 79.044
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.027959279436, Press = -0.639449708902331
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -11573.248     -11573.248     -11723.538     -11723.538      290.74472      290.74472      69800.69       69800.69      -829.78948     -829.78948    
     46000  -11575.301     -11575.301     -11723.229     -11723.229      286.17628      286.17628      69668.138      69668.138      1632.9597      1632.9597    
Loop time of 5.64425 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.308 ns/day, 1.568 hours/ns, 177.171 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4892     | 5.4892     | 5.4892     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02155    | 0.02155    | 0.02155    |   0.0 |  0.38
Output  | 3.1388e-05 | 3.1388e-05 | 3.1388e-05 |   0.0 |  0.00
Modify  | 0.12306    | 0.12306    | 0.12306    |   0.0 |  2.18
Other   |            | 0.01042    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315912 ave      315912 max      315912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315912
Ave neighs/atom = 78.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.987775932686, Press = -0.594266823814276
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -11575.301     -11575.301     -11723.229     -11723.229      286.17628      286.17628      69668.138      69668.138      1632.9597      1632.9597    
     47000  -11568.742     -11568.742     -11720.573     -11720.573      293.72722      293.72722      69751.99       69751.99       518.80593      518.80593    
Loop time of 5.63615 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.330 ns/day, 1.566 hours/ns, 177.426 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4811     | 5.4811     | 5.4811     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021496   | 0.021496   | 0.021496   |   0.0 |  0.38
Output  | 3.0658e-05 | 3.0658e-05 | 3.0658e-05 |   0.0 |  0.00
Modify  | 0.12311    | 0.12311    | 0.12311    |   0.0 |  2.18
Other   |            | 0.01039    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316272 ave      316272 max      316272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316272
Ave neighs/atom = 79.068
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.984985396044, Press = 0.771266782294073
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -11568.742     -11568.742     -11720.573     -11720.573      293.72722      293.72722      69751.99       69751.99       518.80593      518.80593    
     48000  -11573.233     -11573.233     -11724.569     -11724.569      292.77152      292.77152      69793.9        69793.9       -890.26107     -890.26107    
Loop time of 5.63044 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.345 ns/day, 1.564 hours/ns, 177.606 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4751     | 5.4751     | 5.4751     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021496   | 0.021496   | 0.021496   |   0.0 |  0.38
Output  | 2.9957e-05 | 2.9957e-05 | 2.9957e-05 |   0.0 |  0.00
Modify  | 0.1234     | 0.1234     | 0.1234     |   0.0 |  2.19
Other   |            | 0.01043    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316234 ave      316234 max      316234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316234
Ave neighs/atom = 79.0585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.025296610526, Press = 0.211068458498875
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -11573.233     -11573.233     -11724.569     -11724.569      292.77152      292.77152      69793.9        69793.9       -890.26107     -890.26107    
     49000  -11573.204     -11573.204     -11723.97      -11723.97       291.66637      291.66637      69765.229      69765.229     -249.02225     -249.02225    
Loop time of 5.58684 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.465 ns/day, 1.552 hours/ns, 178.992 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4317     | 5.4317     | 5.4317     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021472   | 0.021472   | 0.021472   |   0.0 |  0.38
Output  | 3.0187e-05 | 3.0187e-05 | 3.0187e-05 |   0.0 |  0.00
Modify  | 0.12321    | 0.12321    | 0.12321    |   0.0 |  2.21
Other   |            | 0.01046    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316038 ave      316038 max      316038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316038
Ave neighs/atom = 79.0095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69753.2550152408

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0